Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:40:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 110 29 4592 4592 650 Max 111 111 30 4595 4595 655 Sum 3985 3985 1069 165375 165375 23505 bravais-lattice index = 14 lattice parameter (alat) = 11.8337 a.u. unit-cell volume = 1171.7888 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.833724 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 165375 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 1158, 40) NL pseudopotentials 1.10 Mb ( 579, 124) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4593) G-vector shells 0.01 Mb ( 906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 1158, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 31.97186, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 7.2 total cpu time spent up to now is 21.0 secs total energy = -209.57791096 Ry Harris-Foulkes estimate = -209.60074903 Ry estimated scf accuracy < 0.04060036 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 7.1 total cpu time spent up to now is 28.5 secs total energy = -209.58722554 Ry Harris-Foulkes estimate = -209.59503502 Ry estimated scf accuracy < 0.01435603 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 5.1 total cpu time spent up to now is 34.9 secs total energy = -209.59054974 Ry Harris-Foulkes estimate = -209.59051627 Ry estimated scf accuracy < 0.00010661 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 3.33E-07, avg # of iterations = 12.8 total cpu time spent up to now is 45.7 secs total energy = -209.59075197 Ry Harris-Foulkes estimate = -209.59076702 Ry estimated scf accuracy < 0.00002921 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-08, avg # of iterations = 6.7 total cpu time spent up to now is 53.3 secs total energy = -209.59076003 Ry Harris-Foulkes estimate = -209.59076524 Ry estimated scf accuracy < 0.00000828 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 4.3 total cpu time spent up to now is 59.8 secs total energy = -209.59076236 Ry Harris-Foulkes estimate = -209.59076240 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 5.7 total cpu time spent up to now is 67.1 secs total energy = -209.59076239 Ry Harris-Foulkes estimate = -209.59076243 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.8 total cpu time spent up to now is 72.2 secs total energy = -209.59076239 Ry Harris-Foulkes estimate = -209.59076240 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 5.6 total cpu time spent up to now is 80.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20539 PWs) bands (ev): -43.7500 -43.7500 -43.7409 -43.7409 -43.7409 -43.7409 -43.7409 -43.7409 -39.4092 -39.4092 -39.3978 -39.3978 -20.6558 -20.6558 -20.6119 -20.6119 -20.2773 -20.2773 -20.2773 -20.2773 -20.2309 -20.2309 -20.2309 -20.2309 -0.9738 -0.9738 2.9873 2.9873 2.9965 2.9965 2.9965 2.9965 3.2806 3.2806 3.3228 3.3228 3.3228 3.3228 3.6400 3.6400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 20683 PWs) bands (ev): -43.7494 -43.7494 -43.7416 -43.7416 -43.7409 -43.7409 -43.7409 -43.7409 -39.4084 -39.4084 -39.3986 -39.3986 -20.6532 -20.6532 -20.6155 -20.6155 -20.2790 -20.2790 -20.2727 -20.2727 -20.2348 -20.2348 -20.2293 -20.2293 -0.7582 -0.7582 2.1226 2.1226 2.9711 2.9711 2.9765 2.9765 3.0656 3.0656 3.2853 3.2856 3.2886 3.2889 3.7910 3.7952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 20717 PWs) bands (ev): -43.7481 -43.7481 -43.7429 -43.7429 -43.7409 -43.7409 -43.7409 -43.7409 -39.4067 -39.4067 -39.4002 -39.4002 -20.6475 -20.6475 -20.6227 -20.6227 -20.2815 -20.2815 -20.2614 -20.2614 -20.2449 -20.2449 -20.2268 -20.2268 -0.1447 -0.1447 0.9255 0.9255 2.9432 2.9432 2.9444 2.9444 3.0971 3.0971 3.2558 3.2559 3.2686 3.2687 3.8082 3.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 20683 PWs) bands (ev): -43.7494 -43.7494 -43.7416 -43.7416 -43.7409 -43.7409 -43.7409 -43.7409 -39.4084 -39.4084 -39.3986 -39.3986 -20.6532 -20.6532 -20.6155 -20.6155 -20.2790 -20.2790 -20.2727 -20.2727 -20.2348 -20.2348 -20.2293 -20.2293 -0.7582 -0.7582 2.1226 2.1226 2.9711 2.9711 2.9765 2.9765 3.0656 3.0656 3.2853 3.2854 3.2887 3.2888 3.7917 3.7938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 20647 PWs) bands (ev): -43.7492 -43.7492 -43.7418 -43.7418 -43.7409 -43.7409 -43.7409 -43.7409 -39.4081 -39.4081 -39.3989 -39.3989 -20.6522 -20.6522 -20.6168 -20.6168 -20.2759 -20.2759 -20.2753 -20.2753 -20.2324 -20.2324 -20.2319 -20.2319 -0.6851 -0.6851 2.5280 2.5280 2.5695 2.5695 2.7363 2.7363 2.7387 2.7387 2.9436 2.9436 3.5564 3.5566 4.0007 4.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3092 0.3092 0.2722 0.2722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 20696 PWs) bands (ev): -43.7479 -43.7479 -43.7430 -43.7430 -43.7409 -43.7409 -43.7409 -43.7409 -39.4065 -39.4065 -39.4004 -39.4004 -20.6469 -20.6469 -20.6234 -20.6234 -20.2794 -20.2794 -20.2657 -20.2657 -20.2409 -20.2409 -20.2285 -20.2285 -0.1952 -0.1952 1.4542 1.4542 2.2255 2.2255 2.5228 2.5228 2.6626 2.6626 3.4052 3.4053 3.6941 3.6942 4.0880 4.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 20689 PWs) bands (ev): -43.7472 -43.7472 -43.7437 -43.7437 -43.7409 -43.7409 -43.7409 -43.7409 -39.4057 -39.4057 -39.4013 -39.4013 -20.6439 -20.6439 -20.6270 -20.6270 -20.2812 -20.2812 -20.2558 -20.2558 -20.2503 -20.2503 -20.2268 -20.2268 0.2971 0.2971 0.7642 0.7642 1.9108 1.9108 2.6894 2.6894 2.7501 2.7501 3.6145 3.6148 3.9093 3.9093 4.0414 4.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9332 0.9332 0.1396 0.1396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 20705 PWs) bands (ev): -43.7485 -43.7485 -43.7425 -43.7425 -43.7409 -43.7409 -43.7409 -43.7409 -39.4072 -39.4072 -39.3997 -39.3997 -20.6493 -20.6493 -20.6206 -20.6206 -20.2802 -20.2802 -20.2666 -20.2666 -20.2402 -20.2402 -20.2280 -20.2280 -0.4051 -0.4051 1.8523 1.8523 1.8604 1.8604 2.9691 2.9691 3.1399 3.1399 3.3545 3.3545 3.5784 3.5784 3.7718 3.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 20717 PWs) bands (ev): -43.7481 -43.7481 -43.7429 -43.7429 -43.7409 -43.7409 -43.7409 -43.7409 -39.4067 -39.4067 -39.4002 -39.4002 -20.6475 -20.6475 -20.6227 -20.6227 -20.2815 -20.2815 -20.2614 -20.2614 -20.2449 -20.2449 -20.2268 -20.2268 -0.1447 -0.1447 0.9255 0.9255 2.9431 2.9432 2.9444 2.9444 3.0971 3.0971 3.2558 3.2559 3.2687 3.2687 3.8082 3.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 20696 PWs) bands (ev): -43.7479 -43.7479 -43.7430 -43.7430 -43.7409 -43.7409 -43.7409 -43.7409 -39.4065 -39.4065 -39.4004 -39.4004 -20.6469 -20.6469 -20.6234 -20.6234 -20.2794 -20.2794 -20.2657 -20.2657 -20.2409 -20.2409 -20.2285 -20.2285 -0.1952 -0.1952 1.4542 1.4542 2.2255 2.2255 2.5228 2.5228 2.6626 2.6626 3.4052 3.4052 3.6939 3.6943 4.0880 4.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 20679 PWs) bands (ev): -43.7469 -43.7469 -43.7441 -43.7441 -43.7409 -43.7409 -43.7409 -43.7409 -39.4052 -39.4052 -39.4017 -39.4017 -20.6423 -20.6423 -20.6288 -20.6288 -20.2729 -20.2729 -20.2722 -20.2722 -20.2347 -20.2347 -20.2342 -20.2342 0.1600 0.1600 1.4481 1.4481 2.1057 2.1057 2.1365 2.1365 2.5090 2.5090 2.5097 2.5097 4.2119 4.2119 4.3882 4.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 20713 PWs) bands (ev): -43.7459 -43.7459 -43.7451 -43.7451 -43.7409 -43.7409 -43.7409 -43.7409 -39.4040 -39.4040 -39.4029 -39.4029 -20.6379 -20.6379 -20.6335 -20.6335 -20.2786 -20.2786 -20.2620 -20.2620 -20.2443 -20.2443 -20.2290 -20.2290 0.8591 0.8591 0.8964 0.8964 1.2240 1.2240 2.1941 2.1941 2.5426 2.5426 3.3364 3.3364 4.1756 4.1758 4.3022 4.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 20689 PWs) bands (ev): -43.7472 -43.7472 -43.7437 -43.7437 -43.7409 -43.7409 -43.7409 -43.7409 -39.4057 -39.4057 -39.4013 -39.4013 -20.6439 -20.6439 -20.6270 -20.6270 -20.2812 -20.2812 -20.2558 -20.2558 -20.2503 -20.2503 -20.2268 -20.2268 0.2971 0.2971 0.7642 0.7642 1.9108 1.9108 2.6894 2.6894 2.7501 2.7501 3.6146 3.6148 3.9093 3.9093 4.0415 4.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9332 0.9332 0.1396 0.1396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 20696 PWs) bands (ev): -43.7479 -43.7479 -43.7430 -43.7430 -43.7409 -43.7409 -43.7409 -43.7409 -39.4065 -39.4065 -39.4004 -39.4004 -20.6469 -20.6469 -20.6234 -20.6234 -20.2794 -20.2794 -20.2657 -20.2657 -20.2409 -20.2409 -20.2285 -20.2285 -0.1952 -0.1952 1.4542 1.4542 2.2255 2.2255 2.5228 2.5228 2.6626 2.6626 3.4052 3.4052 3.6942 3.6942 4.0880 4.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 20705 PWs) bands (ev): -43.7485 -43.7485 -43.7425 -43.7425 -43.7410 -43.7410 -43.7409 -43.7409 -39.4072 -39.4072 -39.3997 -39.3997 -20.6493 -20.6493 -20.6206 -20.6206 -20.2802 -20.2802 -20.2666 -20.2666 -20.2402 -20.2402 -20.2280 -20.2280 -0.4051 -0.4051 1.8523 1.8523 1.8604 1.8604 2.9691 2.9691 3.1399 3.1399 3.3545 3.3545 3.5784 3.5785 3.7720 3.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 20669 PWs) bands (ev): -43.7466 -43.7466 -43.7443 -43.7443 -43.7409 -43.7409 -43.7409 -43.7409 -39.4049 -39.4049 -39.4021 -39.4021 -20.6411 -20.6411 -20.6301 -20.6301 -20.2800 -20.2800 -20.2586 -20.2586 -20.2476 -20.2476 -20.2277 -20.2277 0.4139 0.4139 1.3889 1.3889 1.3978 1.3978 1.6871 1.6871 3.4171 3.4172 3.4618 3.4618 3.6246 3.6246 4.1267 4.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 20689 PWs) bands (ev): -43.7472 -43.7472 -43.7437 -43.7437 -43.7409 -43.7409 -43.7409 -43.7409 -39.4057 -39.4057 -39.4013 -39.4013 -20.6439 -20.6439 -20.6270 -20.6270 -20.2812 -20.2812 -20.2558 -20.2558 -20.2503 -20.2503 -20.2268 -20.2268 0.2971 0.2971 0.7642 0.7642 1.9108 1.9108 2.6894 2.6894 2.7501 2.7501 3.6144 3.6144 3.9093 3.9093 4.0413 4.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9332 0.9332 0.1396 0.1396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 20669 PWs) bands (ev): -43.7466 -43.7466 -43.7443 -43.7443 -43.7409 -43.7409 -43.7409 -43.7409 -39.4049 -39.4049 -39.4021 -39.4021 -20.6411 -20.6411 -20.6301 -20.6301 -20.2800 -20.2800 -20.2586 -20.2586 -20.2476 -20.2476 -20.2277 -20.2277 0.4139 0.4139 1.3889 1.3889 1.3978 1.3978 1.6871 1.6871 3.4171 3.4172 3.4618 3.4619 3.6246 3.6247 4.1268 4.1268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 20713 PWs) bands (ev): -43.7459 -43.7459 -43.7451 -43.7451 -43.7409 -43.7409 -43.7409 -43.7409 -39.4040 -39.4040 -39.4029 -39.4029 -20.6379 -20.6379 -20.6335 -20.6335 -20.2786 -20.2786 -20.2620 -20.2620 -20.2443 -20.2443 -20.2290 -20.2290 0.8591 0.8591 0.8964 0.8964 1.2240 1.2240 2.1941 2.1941 2.5426 2.5426 3.3364 3.3364 4.1756 4.1758 4.3022 4.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7253 ev ! total energy = -209.59076240 Ry Harris-Foulkes estimate = -209.59076241 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.66747198 Ry hartree contribution = 60.37164447 Ry xc contribution = -38.37975659 Ry ewald contribution = -101.91479214 Ry smearing contrib. (-TS) = -0.00038616 Ry convergence has been achieved in 9 iterations Writing output data file Li2Ca.save init_run : 3.36s CPU 3.66s WALL ( 1 calls) electrons : 72.40s CPU 75.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.76s CPU 63.54s WALL ( 10 calls) sum_band : 8.73s CPU 9.11s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.11s WALL ( 10 calls) newd : 0.75s CPU 1.16s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 399 calls) cegterg : 59.71s CPU 60.02s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.46s WALL ( 190 calls) addusdens : 0.56s CPU 0.92s WALL ( 10 calls) Called by *egterg: h_psi : 46.84s CPU 47.20s WALL ( 1417 calls) s_psi : 1.36s CPU 1.35s WALL ( 1417 calls) g_psi : 0.13s CPU 0.12s WALL ( 1208 calls) cdiaghg : 6.26s CPU 6.35s WALL ( 1379 calls) cegterg:over : 2.15s CPU 2.13s WALL ( 1208 calls) cegterg:upda : 2.99s CPU 3.00s WALL ( 1208 calls) cegterg:last : 0.72s CPU 0.70s WALL ( 210 calls) cdiaghg:chol : 0.35s CPU 0.39s WALL ( 1379 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 1379 calls) cdiaghg:para : 0.40s CPU 0.38s WALL ( 2758 calls) Called by h_psi: h_psi:vloc : 43.50s CPU 43.83s WALL ( 1417 calls) h_psi:vnl : 3.17s CPU 3.20s WALL ( 1417 calls) add_vuspsi : 1.38s CPU 1.52s WALL ( 1417 calls) General routines calbec : 2.20s CPU 2.11s WALL ( 1607 calls) fft : 0.21s CPU 0.23s WALL ( 192 calls) fftw : 47.00s CPU 47.38s WALL ( 114552 calls) Parallel routines fft_scatter : 11.83s CPU 12.01s WALL ( 114744 calls) PWSCF : 1m19.11s CPU 1m25.17s WALL This run was terminated on: 16:42:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=